Related papers: A Partitioned Correlation Function Interaction app…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
We propose a size-consistent generalization of the recently developed spin-extended configuration interaction with singles and doubles (ECISD), where a CI wave function is explicitly spin-projected. The size-consistent effect is effectively…
A substantial fraction of systematic uncertainties in neutrino oscillation experiments stems from the lack of precision in modeling the nucleus when describing the neutrino-nucleus interactions. The Spectral Function (SF) model features a…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
We will analyze the itinerant model for ferromagnetism with both single-site and two-site electron correlations. We will include band degeneration into the model. This will allow us to consider the on-site exchange interactions in the…
The Graspg program package is an extension of Grasp2018 [Comput. Phys. Commun. 237 (2019) 184-187] based on configuration state function generators (CSFGs). The generators keep spin-angular integrations at a minimum and reduce substantially…
Partition functions of a canonical ensemble of non-interacting bound electrons are a key ingredient of the super-transition-array approach to the computation of radiative opacity. A few years ago, we published a robust and stable recursion…
An updated and improved version of the effective interaction based on the Argonne\textendash Urbana nuclear Hamiltonian\textemdash derived using the formalism of Correlated Basis Functions (CBF) and the cluster expansion…
We investigate pfaffian trial wave functions with singlet and triplet pair orbitals by quantum Monte Carlo methods. We present mathematical identities and the key algebraic properties necessary for efficient evaluation of pfaffians.…
We investigate the accuracy of trial wave function for quantum Monte Carlo based on pfaffian functional form with singlet and triplet pairing. Using a set of first row atoms and molecules we find that these wave functions provide very…
Nowdays, modern microscopic approaches for fission are generally based on the framework of nuclear density functional theory (DFT), which has enabled a self-consistent treatment of both static and dynamic aspects of fission. The key issue…
A theory of the Post-Collision Interaction (PCI) is developed for the case when an electron atom impact results in creation of two low-energy Wannier electrons and an ion excited into an autoionizing state. The following autoionization…
The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-exact electronic structure theory. Besides providing a…
The ground-state hyperfine splitting values of high-Z boronlike ions are calculated. Calculation of the interelectronic-interaction contribution is based on a combination of the 1/Z perturbation theory and the large-scale…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
A new approach, motivated by Fock space localization, for constructing a reduced many-particle Hilbert space is proposed and tested. The self-consistent Hartree-Fock (SCHF) approach is used to obtain a single-electron basis from which the…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
A balanced description of ground and excited states is essential for the description of many chemical processes. However, few methods can handle cases where static correlation is present, and often these scale very unfavourably with system…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…